GENERAL INFO

Title: 000002775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 O 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -725.146051515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6637 3.7046 0.9021 6.8275

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8369 -76.3444 -88.8179 -16.6760 -1.3087 -0.2509

JOB |

Energies

Energy Value Units
SCF Done: -725.146074192 Eh
Zero-point correction 0.187106 Eh
Thermal correction to Energy 0.200513 Eh
Thermal correction to Enthalpy 0.201457 Eh
Thermal correction to Gibbs Free Energy 0.147353 Eh
Sum of electronic and zero-point Energies -724.958968 Eh
Sum of electronic and thermal Energies -724.945561 Eh
Sum of electronic and thermal Enthalpies -724.944617 Eh
Sum of electronic and thermal Free Energies -724.998721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2779 2.6844 0.0067 6.8278

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6469 -70.9837 -88.7424 -12.7970 0.0393 0.0415

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